(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone

C13H13BrO4 — CID 43340552

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone
SMILESO=C(c1cc2c(cc1Br)OCCO2)C1CCCO1
InChIInChI=1S/C13H13BrO4/c14-9-7-12-11(17-4-5-18-12)6-8(9)13(15)10-2-1-3-16-10/h6-7,10H,1-5H2
InChIKeyBRCCYIQVUYOUGR-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.58
Rot. Bonds2

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone (PubChem CID 43340552) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone
PubChem CID43340552
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone
SMILESO=C(c1cc2c(cc1Br)OCCO2)C1CCCO1
InChIInChI=1S/C13H13BrO4/c14-9-7-12-11(17-4-5-18-12)6-8(9)13(15)10-2-1-3-16-10/h6-7,10H,1-5H2
InChIKeyBRCCYIQVUYOUGR-UHFFFAOYSA-N
XLogP2.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103
(4-bromothiophen-3-yl)-(oxolan-2-yl)methanone
CID 79596386
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
CID 61272983
(3-bromo-2-fluorophenyl)-[(2S)-oxolan-2-yl]methanone
CID 138750762
2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 61364342
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142
(3,4-dibromothiophen-2-yl)-(oxolan-2-yl)methanone
CID 79602229
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 757856
4-(oxolane-2-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 43162006
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 43548175
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
CID 63833582
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298308

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone (CID 43340552) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone is O=C(c1cc2c(cc1Br)OCCO2)C1CCCO1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone?
The InChIKey is BRCCYIQVUYOUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c14-9-7-12-11(17-4-5-18-12)6-8(9)13(15)10-2-1-3-16-10/h6-7,10H,1-5H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone has a molecular weight of 313.15 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone is sourced from PubChem (CID 43340552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).